FMO DATABASE

FMODB ID: 4915N

Calculation Name: 3F1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F1C

Chain ID: A

ChEMBL ID:

UniProt ID: Q720Y7

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2981456.754591
FMO2-HF: Nuclear repulsion	2888307.829907
FMO2-HF: Total energy	-93148.924684
FMO2-MP2: Total energy	-93420.756209

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-9.705	-3.947	2.591	-3.696	-4.652	-0.017

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.025

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	ILE	0	-0.002	-0.007	3.818	-0.629	1.030	-0.018	-0.705	-0.936	0.004
4	A	3	TYR	0	0.024	0.019	6.156	0.784	0.784	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.004	0.008	9.567	0.063	0.063	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.032	-0.035	12.811	0.008	0.008	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.006	0.002	15.743	0.035	0.035	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.012	0.009	17.889	0.024	0.024	0.000	0.000	0.000	0.000
9	A	8	ALA	0	-0.030	-0.027	21.716	0.014	0.014	0.000	0.000	0.000	0.000
10	A	9	GLY	0	-0.027	-0.021	25.499	0.001	0.001	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.077	0.051	24.204	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.978	0.981	25.207	0.110	0.110	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.045	0.033	28.724	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.054	-0.057	32.203	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.921	0.943	35.796	0.073	0.073	0.000	0.000	0.000	0.000
16	A	15	MET	0	0.056	0.056	33.011	0.003	0.003	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.049	0.015	37.886	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	17	ASN	0	-0.028	-0.019	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.050	0.043	35.556	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.072	-0.038	35.942	0.002	0.002	0.000	0.000	0.000	0.000
21	A	20	MET	0	0.005	0.025	34.272	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	21	PRO	0	-0.026	-0.004	29.648	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.915	0.927	31.497	0.094	0.094	0.000	0.000	0.000	0.000
24	A	23	GLN	0	0.059	0.033	26.540	0.010	0.010	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.004	0.000	28.637	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.004	0.005	31.737	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	PRO	0	-0.010	-0.007	32.844	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.016	0.002	30.527	0.005	0.005	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.006	-0.009	33.367	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	GLY	0	0.024	0.012	35.085	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	30	LYS	1	0.816	0.907	27.897	0.131	0.131	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.013	0.012	29.876	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.006	0.004	27.812	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	33	ILE	0	0.029	-0.006	23.154	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.004	0.017	24.478	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	35	HIS	0	-0.021	-0.016	24.666	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.039	-0.035	21.210	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.024	0.007	20.003	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.781	-0.881	19.673	-0.174	-0.174	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.802	0.907	19.545	0.168	0.168	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.004	-0.001	14.525	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.001	0.010	15.224	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	42	LEU	0	-0.044	-0.016	16.847	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.055	-0.025	11.410	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.014	-0.009	11.538	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.813	0.889	6.452	0.244	0.244	0.000	0.000	0.000	0.000
47	A	46	PHE	0	-0.023	-0.002	7.408	-0.401	-0.401	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.780	-0.890	6.490	-2.195	-2.195	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.827	0.917	9.793	0.637	0.637	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.040	-0.021	12.588	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.009	0.006	13.526	0.087	0.087	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.025	-0.013	16.919	0.004	0.004	0.000	0.000	0.000	0.000
53	A	52	SER	0	0.012	0.016	20.362	0.006	0.006	0.000	0.000	0.000	0.000
54	A	53	SER	0	-0.037	-0.030	22.107	0.010	0.010	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.026	0.025	25.877	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.895	0.923	28.665	0.105	0.105	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.865	-0.942	29.784	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	57	TRP	0	-0.034	-0.034	30.321	0.005	0.005	0.000	0.000	0.000	0.000
59	A	58	MET	0	0.006	0.021	24.637	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	ASN	0	0.043	0.016	28.234	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	60	HIS	0	-0.003	0.008	30.721	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.017	-0.020	26.396	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.797	-0.891	24.135	-0.181	-0.181	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.879	-0.941	27.125	-0.100	-0.100	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.076	-0.050	29.450	0.010	0.010	0.000	0.000	0.000	0.000
66	A	65	ILE	0	0.008	-0.003	23.272	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	LYS	1	0.921	0.945	23.975	0.151	0.151	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.854	0.951	27.148	0.107	0.107	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.074	-0.044	27.892	0.009	0.009	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.015	-0.005	21.891	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.017	-0.010	24.409	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.819	-0.891	17.582	-0.320	-0.320	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.836	-0.929	16.796	-0.274	-0.274	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.731	0.825	12.722	0.499	0.499	0.000	0.000	0.000	0.000
75	A	74	ILE	0	-0.014	0.011	16.168	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.008	0.004	16.683	0.032	0.032	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.025	0.002	19.457	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.027	-0.012	17.505	0.015	0.015	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.798	-0.904	21.620	-0.116	-0.116	0.000	0.000	0.000	0.000
80	A	79	GLY	0	-0.039	-0.028	22.612	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.011	-0.015	24.214	0.010	0.010	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.929	-0.964	25.523	-0.113	-0.113	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.802	-0.889	25.280	-0.155	-0.155	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.829	0.906	20.090	0.215	0.215	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.029	-0.034	20.838	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.892	-0.942	20.450	-0.159	-0.159	0.000	0.000	0.000	0.000
87	A	86	THR	0	-0.024	-0.018	20.706	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.010	0.015	15.676	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	88	MET	0	-0.061	-0.012	16.596	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.020	-0.008	17.575	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	GLY	0	0.007	0.016	16.008	0.010	0.010	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.013	0.001	11.964	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.895	0.932	13.489	0.201	0.201	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.019	-0.004	15.177	0.036	0.036	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.026	0.019	9.306	0.047	0.047	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.868	-0.934	11.888	-0.089	-0.089	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.889	0.947	12.814	0.163	0.163	0.000	0.000	0.000	0.000
98	A	97	THR	0	-0.092	-0.052	14.701	0.049	0.049	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.039	-0.038	10.453	0.021	0.021	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.008	0.032	10.554	0.134	0.134	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.033	-0.019	7.883	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.058	-0.039	3.641	-0.115	0.154	0.001	-0.062	-0.207	0.000
103	A	102	ASP	-1	-0.903	-0.962	6.345	-0.469	-0.469	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.873	-0.921	2.213	-2.668	-2.251	1.930	-1.187	-1.160	-0.006
105	A	104	ASP	-1	-0.833	-0.893	2.862	-6.184	-3.402	0.596	-1.587	-1.790	-0.015
106	A	105	ILE	0	-0.004	0.003	4.249	0.940	1.080	-0.001	-0.021	-0.119	0.000
107	A	106	ILE	0	-0.024	-0.028	6.284	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.008	0.004	9.713	0.147	0.147	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.056	-0.032	12.164	0.049	0.049	0.000	0.000	0.000	0.000
110	A	109	HIS	0	0.088	0.014	15.570	0.024	0.024	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.804	-0.891	18.689	-0.186	-0.186	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.074	0.019	22.485	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.079	-0.036	23.925	0.008	0.008	0.000	0.000	0.000	0.000
114	A	113	ARG	1	0.873	0.953	23.092	0.180	0.180	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.058	0.042	23.618	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	115	PHE	0	-0.064	-0.040	24.812	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.050	0.048	18.603	0.013	0.013	0.000	0.000	0.000	0.000
118	A	117	THR	0	0.025	-0.003	21.479	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	118	HIS	0	0.064	0.012	17.877	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.738	0.851	16.652	0.089	0.089	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.019	0.009	16.874	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.018	0.005	13.310	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.792	-0.878	11.647	-0.404	-0.404	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.813	-0.903	12.099	-0.088	-0.088	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.056	-0.034	12.932	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	ILE	0	-0.005	-0.001	7.373	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	126	ASP	-1	-0.833	-0.907	8.086	0.101	0.101	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.006	0.002	9.597	0.099	0.099	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.034	-0.019	8.419	0.019	0.019	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.010	-0.011	3.092	-0.616	-0.125	0.083	-0.134	-0.440	0.000
131	A	130	GLU	-1	-0.870	-0.889	6.522	0.116	0.116	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.018	-0.023	9.920	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.011	-0.001	9.471	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	133	ALA	0	0.001	-0.013	10.411	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	134	VAL	0	-0.028	0.009	12.325	0.043	0.043	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.772	-0.884	15.037	-0.211	-0.211	0.000	0.000	0.000	0.000
137	A	136	THR	0	-0.018	-0.006	18.006	0.016	0.016	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.026	0.010	19.954	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.068	-0.021	23.521	0.002	0.002	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.866	-0.930	26.699	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.027	-0.010	29.675	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.019	0.008	32.184	0.006	0.006	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.950	-0.980	34.632	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.045	-0.038	36.360	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.028	0.028	33.720	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.014	-0.011	37.203	0.003	0.003	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.913	-0.951	35.825	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	147	SER	0	-0.008	-0.040	39.496	0.003	0.003	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.020	-0.011	40.921	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	ASN	0	-0.011	-0.017	41.923	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	HIS	0	-0.082	-0.029	40.125	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	GLU	-1	-0.907	-0.940	44.726	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	152	VAL	0	-0.038	-0.021	47.459	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	ILE	0	-0.015	0.005	43.547	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.063	-0.040	41.657	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.835	-0.921	39.521	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.081	-0.040	40.254	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	157	PRO	0	0.036	0.037	35.822	0.002	0.002	0.000	0.000	0.000	0.000
159	A	158	VAL	0	-0.011	-0.004	35.189	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	ARG	1	0.901	0.937	35.115	0.048	0.048	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.872	-0.924	32.958	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	161	HIS	0	-0.048	-0.037	30.777	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	162	MET	0	-0.058	-0.008	29.957	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	163	TYR	0	0.011	0.006	26.536	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	GLN	0	-0.051	-0.027	28.137	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	GLY	0	0.059	0.031	24.537	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	166	GLN	0	-0.071	-0.063	22.896	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.025	-0.003	19.597	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	PRO	0	-0.013	-0.029	15.686	0.024	0.024	0.000	0.000	0.000	0.000
170	A	169	GLN	0	-0.053	-0.003	16.346	0.024	0.024	0.000	0.000	0.000	0.000
171	A	170	SER	0	0.004	0.005	10.913	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	171	PHE	0	0.009	-0.003	10.991	0.083	0.083	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.030	0.012	6.704	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	173	MET	0	-0.038	-0.010	7.573	0.296	0.296	0.000	0.000	0.000	0.000
175	A	174	LYS	1	0.898	0.937	9.146	0.391	0.391	0.000	0.000	0.000	0.000
176	A	175	LYS	1	0.873	0.927	11.030	0.330	0.330	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.048	0.028	12.765	0.069	0.069	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.034	-0.020	14.095	0.061	0.061	0.000	0.000	0.000	0.000
179	A	178	ASN	0	-0.010	-0.023	14.657	0.050	0.050	0.000	0.000	0.000	0.000
180	A	179	HIS	0	-0.025	-0.022	16.166	0.038	0.038	0.000	0.000	0.000	0.000
181	A	180	TYR	0	0.021	-0.002	18.663	0.025	0.025	0.000	0.000	0.000	0.000
182	A	181	GLN	0	-0.014	-0.026	19.528	0.039	0.039	0.000	0.000	0.000	0.000
183	A	182	ASN	0	0.000	0.008	20.618	0.023	0.023	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.052	0.000	23.019	0.015	0.015	0.000	0.000	0.000	0.000
185	A	184	THR	0	-0.015	-0.015	25.693	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.044	-0.002	28.780	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	GLU	-1	-0.810	-0.911	30.266	-0.082	-0.082	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.907	0.958	27.887	0.076	0.076	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.867	0.955	24.070	0.121	0.121	0.000	0.000	0.000	0.000
190	A	189	GLN	0	-0.044	0.000	27.197	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	190	ILE	0	-0.072	-0.038	30.098	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.069	-0.036	25.047	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	THR	0	0.035	0.015	25.229	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.825	-0.898	22.475	-0.190	-0.190	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.066	0.022	18.081	0.007	0.007	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.010	-0.014	18.266	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.951	0.982	19.514	0.113	0.113	0.000	0.000	0.000	0.000
198	A	197	ILE	0	-0.033	-0.016	19.887	0.013	0.013	0.000	0.000	0.000	0.000
199	A	198	CYS	0	-0.023	-0.005	16.653	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	LEU	0	0.023	0.026	18.819	0.012	0.012	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.088	-0.056	21.527	0.014	0.014	0.000	0.000	0.000	0.000
202	A	201	ALA	0	-0.048	-0.013	19.776	0.011	0.011	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.030	-0.011	20.845	0.003	0.003	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.819	-0.883	15.298	-0.205	-0.205	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.902	-0.944	16.798	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.063	-0.030	15.987	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	206	LYS	1	0.823	0.896	14.739	0.022	0.022	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.018	0.001	17.243	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	208	VAL	0	0.004	0.016	15.513	0.016	0.016	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.917	0.961	18.778	0.081	0.081	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.050	0.008	21.617	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.867	-0.929	23.191	-0.084	-0.084	0.000	0.000	0.000	0.000
213	A	212	ILE	0	0.064	0.036	26.373	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	213	PHE	0	0.032	0.005	25.994	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.068	-0.025	22.253	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.016	-0.001	26.357	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.903	0.961	26.251	0.138	0.138	0.000	0.000	0.000	0.000
218	A	217	ILE	0	0.001	-0.008	28.718	0.010	0.010	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.055	-0.044	30.885	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	219	THR	0	-0.018	-0.007	33.249	0.005	0.005	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.022	-0.012	36.718	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	221	TYR	0	0.017	0.016	36.446	0.003	0.003	0.000	0.000	0.000	0.000
223	A	222	ASP	-1	-0.705	-0.854	33.500	-0.092	-0.092	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.049	-0.012	34.629	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.907	0.941	36.206	0.064	0.064	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.060	0.042	34.123	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.026	0.007	32.516	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.051	-0.041	33.967	0.003	0.003	0.000	0.000	0.000	0.000
229	A	228	ALA	0	0.006	0.006	36.879	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	ILE	0	-0.001	0.015	30.870	0.001	0.001	0.000	0.000	0.000	0.000
231	A	230	ILE	0	-0.045	-0.025	31.529	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	GLN	0	-0.018	-0.011	33.874	0.000	0.000	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.944	-0.972	34.600	-0.065	-0.065	0.000	0.000	0.000	0.000
234	A	233	ARG	1	0.910	0.968	28.377	0.101	0.101	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.031	0.014	33.482	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)